4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

C24H20N6OS — CID 19150053

IUPAC4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3N)nc12
InChIInChI=1S/C24H20N6OS/c1-15-6-5-9-19-21(15)29-24(32-19)30-23-20(25)22(26-14-27-23)28-16-10-12-18(13-11-16)31-17-7-3-2-4-8-17/h2-14H,25H2,1H3,(H2,26,27,28,29,30)
InChIKeyKTSZWBZUQKKKST-UHFFFAOYSA-N
MW440.53 g/mol
LogP6.26
Rot. Bonds6

About 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19150053) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19150053
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCc1cccc2sc(Nc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3N)nc12
InChIInChI=1S/C24H20N6OS/c1-15-6-5-9-19-21(15)29-24(32-19)30-23-20(25)22(26-14-27-23)28-16-10-12-18(13-11-16)31-17-7-3-2-4-8-17/h2-14H,25H2,1H3,(H2,26,27,28,29,30)
InChIKeyKTSZWBZUQKKKST-UHFFFAOYSA-N
XLogP6.26
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22544353
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144343
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149673
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147799
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146973
6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 19135651
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19143328
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 19150023
6-cyclohexyloxy-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150062

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine (CID 19150053) is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is Cc1cccc2sc(Nc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3N)nc12.
What is the InChIKey of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is KTSZWBZUQKKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-15-6-5-9-19-21(15)29-24(32-19)30-23-20(25)22(26-14-27-23)28-16-10-12-18(13-11-16)31-17-7-3-2-4-8-17/h2-14H,25H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine?
4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 440.53 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).